CID 478067

284681-72-7

Structural Information

Molecular Formula

C₁₅H₁₈N₂O₂S

SMILES

CCC(C)OC1=CC(=O)NC(=N1)SC2=CC=CC(=C2)C

InChI

InChI=1S/C15H18N2O2S/c1-4-11(3)19-14-9-13(18)16-15(17-14)20-12-7-5-6-10(2)8-12/h5-9,11H,4H2,1-3H3,(H,16,17,18)

InChIKey

FOINHTUWEYXYQK-UHFFFAOYSA-N

Compound name

4-butan-2-yloxy-2-(3-methylphenyl)sulfanyl-1H-pyrimidin-6-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 0
Patents: 290.1089 Da
Monoisotopic Mass: 3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	291.116176	165.3
[M+Na]+	313.098118	173.9
[M-H]-	289.101624	168.4
[M+NH4]+	308.142723	178.3
[M+K]+	329.072058	168.4
[M+H-H2O]+	273.106160	157.0
[M+HCOO]-	335.107101	179.7
[M+CH3COO]-	349.122751	199.1
[M+Na-2H]-	311.083566	166.2
[M]+	290.10835142	168.7
[M]-	290.10944858	168.7

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.